N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 697758
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCCNC(=O)c1nc2n(c1)cc(cc2)C)C
• InChI: InChI=1S/C17H21N5O/c1-12-5-6-16-19-15(11-21(16)10-12)17(23)18-7-4-8-22-14(3)9-13(2)20-22/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,23)
• InChIKey: FYIHYHSBNJRYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.67699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3414721
• LogD (pH = 7.4): 1.3534554
• Log P: 1.3536097
• 摩尔折射率: 102.1797 cm^3
• 极化性: 33.345882 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.4
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5